2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine

C22H26N2O4S2 — CID 132565865

IUPAC2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
SMILESCc1ccc(S(=O)(=O)N2CC=CC3CN(S(=O)(=O)c4ccc(C)cc4)CC3C2)cc1
InChIInChI=1S/C22H26N2O4S2/c1-17-5-9-21(10-6-17)29(25,26)23-13-3-4-19-14-24(16-20(19)15-23)30(27,28)22-11-7-18(2)8-12-22/h3-12,19-20H,13-16H2,1-2H3
InChIKeyJFVPIVVQZHUYAW-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.80
Rot. Bonds4

About 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine

2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine (PubChem CID 132565865) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine.

Molecular Properties

Compound Name2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
PubChem CID132565865
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
SMILESCc1ccc(S(=O)(=O)N2CC=CC3CN(S(=O)(=O)c4ccc(C)cc4)CC3C2)cc1
InChIInChI=1S/C22H26N2O4S2/c1-17-5-9-21(10-6-17)29(25,26)23-13-3-4-19-14-24(16-20(19)15-23)30(27,28)22-11-7-18(2)8-12-22/h3-12,19-20H,13-16H2,1-2H3
InChIKeyJFVPIVVQZHUYAW-UHFFFAOYSA-N
XLogP2.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
(R)-(4-fluorophenyl)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]methanol
CID 166441488
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol
CID 166441486
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
(R)-(2-methoxyphenyl)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]methanol
CID 166441489
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921
2-(4-methylphenyl)-4-(4-methylphenyl)sulfonylmorpholine
CID 110326567

Frequently Asked Questions

What is the IUPAC name of 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine?
The IUPAC name of 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine (CID 132565865) is 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine.
What is the SMILES notation for 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine?
The canonical SMILES for 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine is Cc1ccc(S(=O)(=O)N2CC=CC3CN(S(=O)(=O)c4ccc(C)cc4)CC3C2)cc1.
What is the InChIKey of 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine?
The InChIKey is JFVPIVVQZHUYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-17-5-9-21(10-6-17)29(25,26)23-13-3-4-19-14-24(16-20(19)15-23)30(27,28)22-11-7-18(2)8-12-22/h3-12,19-20H,13-16H2,1-2H3.
What are the key properties of 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine?
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine has a molecular weight of 446.59 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine is sourced from PubChem (CID 132565865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).